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孟浩宇12鐵蟲 (小有名氣)
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[求助]
在VASP中進(jìn)行結(jié)構(gòu)優(yōu)化的時候，CONTCAR文件一直都是0
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我在使用VASP的時候，，CONTCAR文件一直都是0，實(shí)在是想不到原因，感謝各位老師不吝賜教。以下是我的輸入文件 INCAR ##### initial parameters I/O ##### SYSTEM = NiCoZnP #KPAR = 4 NCORE = 12 # number of compute cores that work on an individual orbital ISTART = 1 # whether or not to read the WAVECAR file. ICHARG = 1 # how VASP constructs the initial charge density. LWAVE = .TRUE. # whether the wavefunctions are written to the WAVECAR file LCHARG = .TRUE. # LCHARG determines whether the charge densities (files CHGCAR and CHG) are written. LVTOT = .FALSE. # whether the total local potential is written to the LOCPOT file LVHAR = .FALSE. # whether the electrostatic potential is written to the LOCPOT file LELF = .FALSE. # whether to create an ELFCAR file or not. # LORBIT = 11 # determines whether the PROCAR or PROOUT files are written. #### Electronic Relaxation #### ENCUT = 400 # cutoff energy for the planewave basis set in eV ISMEAR = 1 # how the partial occupancies are set for each orbital. SIGMA = 0.2 # the width of the smearing in eV. EDIFF = 1E-5 # global break condition for the electronic SC-loop NELMIN = 5 # specifies the minimum number of electronic SCF steps. NELM = 600 # maximum number of electronic SC (selfconsistency) steps GGA = PE # type of generalized-gradient-approximation one wishes to use. LREAL = Auto # whether the projection operators are evaluated in real-space or in reciprocal space. #LDIPOL = .TRUE. #IDIPOL = 3 # add dipole correction ISYM = 0 # determines the way VASP treats symmetry. # ALGO = Fast # electronic minimisation algorithm PREC = Normal # specifies the "precision"-mode # ADDGRID = .TRUE. # whether an additional support grid is used for the evaluation of the augmentation charges AMIX = 0.2 BMIX = 0.0001 AMIX_MAG = 0.8 BMIX_MAG = 0.0001 # MAXMIX = 40 #### Magnetic parameters #### ISPIN = 2 MAGMOM = 18*2.0 30*0.0 18*2.0 20*2.0 # NUPDOWN = 0 # VOSKOWN = 1 #### Geometry opt parameters #### EDIFFG = -0.08 # EDIFFG defines the break condition for the ionic relaxation loop. IBRION = 2 # IBRION determines how the ions are updated and moved. POTIM = 0.2 # POTIM sets the time step (MD) or step width scaling (ionic relaxations). NSW = 300 # maximum number of ionic steps. ISIF = 2 # determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change # NFREE = 2 |
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2樓2023-08-02 03:39:57
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